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CAS 1065657-51-3 4-(2-BENZO[D]OXAZOLYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1065657-51-3

4-(2-BENZO[D]OXAZOLYL)PHENYLBORONIC ACID

  • Product code: SSC-008194
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1065657-51-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1065657-51-3 / [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid

(4-(Benzo[d]oxazol-2-yl)phenyl)boronic acid | [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid | MFCD32670117

Standard CAS: 1065657-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1065657-51-3
Multi CAS
No
Molecular Formula
C13H10BNO3
Molecular Weight
239.040000
Exact Mass
239.075373
SMILES
B(C1=CC=C(C=C1)C2=NC3=CC=CC=C3O2)(O)O
InChI
InChI=1S/C13H10BNO3/c16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-8,16-17H
InChIKey
PTTJBNMNZAUITF-UHFFFAOYSA-N
Synonyms
(4-(Benzo[d]oxazol-2-yl)phenyl)boronic acid [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid MFCD32670117 starbld0015714 SCHEMBL829078

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.27
TPSA
66.49

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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